GENERAL INFO

Title: 000157743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.157317962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4197 6.2930 -4.7393 8.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1367 -97.1170 -101.9517 13.2372 5.1186 0.3957

JOB |

Energies

Energy Value Units
SCF Done: -780.157345704 Eh
Zero-point correction 0.268193 Eh
Thermal correction to Energy 0.286393 Eh
Thermal correction to Enthalpy 0.287337 Eh
Thermal correction to Gibbs Free Energy 0.220469 Eh
Sum of electronic and zero-point Energies -779.889153 Eh
Sum of electronic and thermal Energies -779.870953 Eh
Sum of electronic and thermal Enthalpies -779.870009 Eh
Sum of electronic and thermal Free Energies -779.936877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5846 7.8255 -0.0018 8.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1010 -98.9504 -100.4251 -7.1911 11.1609 -0.9786

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